6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide

C12H17N3O2S — CID 81203310

IUPAC6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide
SMILESCC1COC(CO)CN1c1cccc(C(N)=S)n1
InChIInChI=1S/C12H17N3O2S/c1-8-7-17-9(6-16)5-15(8)11-4-2-3-10(14-11)12(13)18/h2-4,8-9,16H,5-7H2,1H3,(H2,13,18)
InChIKeyUUAXHADOYLFLJC-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.30
Rot. Bonds3

About 6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide

6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide (PubChem CID 81203310) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide
PubChem CID81203310
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide
SMILESCC1COC(CO)CN1c1cccc(C(N)=S)n1
InChIInChI=1S/C12H17N3O2S/c1-8-7-17-9(6-16)5-15(8)11-4-2-3-10(14-11)12(13)18/h2-4,8-9,16H,5-7H2,1H3,(H2,13,18)
InChIKeyUUAXHADOYLFLJC-UHFFFAOYSA-N
XLogP0.30
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide?
The IUPAC name of 6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide (CID 81203310) is 6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide?
The canonical SMILES for 6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide is CC1COC(CO)CN1c1cccc(C(N)=S)n1.
What is the InChIKey of 6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide?
The InChIKey is UUAXHADOYLFLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8-7-17-9(6-16)5-15(8)11-4-2-3-10(14-11)12(13)18/h2-4,8-9,16H,5-7H2,1H3,(H2,13,18).
What are the key properties of 6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide?
6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide has a molecular weight of 267.35 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide is sourced from PubChem (CID 81203310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).